Literature DB >> 23387574

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence.

Jianwei Sun1, Robin Haunschild, Bing Xiao, Ireneusz W Bulik, Gustavo E Scuseria, John P Perdew.   

Abstract

We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new meta-GGA resulting from the understanding of kinetic-energy-density dependence [J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 137, 051101 (2012)]. The obtained functionals show robust performances on the considered molecular systems for the properties of heats of formation, barrier heights, and noncovalent interactions. The pair-wise additive dispersion corrections to the functionals are also presented.

Year:  2013        PMID: 23387574     DOI: 10.1063/1.4789414

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  11 in total

1.  Semilocal density functional obeying a strongly tightened bound for exchange.

Authors:  Jianwei Sun; John P Perdew; Adrienn Ruzsinszky
Journal:  Proc Natl Acad Sci U S A       Date:  2015-01-05       Impact factor: 11.205

2.  Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics.

Authors:  Ying Wang; Xinsheng Jin; Haoyu S Yu; Donald G Truhlar; Xiao He
Journal:  Proc Natl Acad Sci U S A       Date:  2017-07-24       Impact factor: 11.205

3.  Revised M06 density functional for main-group and transition-metal chemistry.

Authors:  Ying Wang; Pragya Verma; Xinsheng Jin; Donald G Truhlar; Xiao He
Journal:  Proc Natl Acad Sci U S A       Date:  2018-09-20       Impact factor: 11.205

4.  Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality.

Authors:  Abhirup Patra; Jefferson E Bates; Jianwei Sun; John P Perdew
Journal:  Proc Natl Acad Sci U S A       Date:  2017-10-17       Impact factor: 11.205

5.  M06-SX screened-exchange density functional for chemistry and solid-state physics.

Authors:  Ying Wang; Pragya Verma; Lujia Zhang; Yaqi Li; Zhonghua Liu; Donald G Truhlar; Xiao He
Journal:  Proc Natl Acad Sci U S A       Date:  2020-01-17       Impact factor: 11.205

6.  Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review.

Authors:  Joshua J Gabriel; Noah H Paulson; Thien C Duong; Francesca Tavazza; Chandler A Becker; Santanu Chaudhuri; Marius Stan
Journal:  JOM (1989)       Date:  2021       Impact factor: 2.471

7.  Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H2 + Cu(111), D2 + Ag(111), H2 + Au(111), and D2 + Pt(111).

Authors:  Egidius W F Smeets; Geert-Jan Kroes
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2021-04-21       Impact factor: 4.126

8.  Simulation of Metal-Supported Metal-Nanoislands: A Comparison of DFT Methods.

Authors:  Gabriel A Vázquez-Lizardi; Louis A Ruiz-Casanova; Ricardo M Cruz-Sánchez; Juan A Santana
Journal:  Surf Sci       Date:  2021-06-10       Impact factor: 2.070

9.  Measurement of the cleavage energy of graphite.

Authors:  Wen Wang; Shuyang Dai; Xide Li; Jiarui Yang; David J Srolovitz; Quanshui Zheng
Journal:  Nat Commun       Date:  2015-08-28       Impact factor: 14.919

10.  Role of 2D and 3D defects on the reduction of LaNiO3 nanoparticles for catalysis.

Authors:  Sarika Singh; Eric Prestat; Liang-Feng Huang; James M Rondinelli; Sarah J Haigh; Brian A Rosen
Journal:  Sci Rep       Date:  2017-08-30       Impact factor: 4.379

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.